3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

C116H102N24O7S — CID 158570759

IUPAC3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCc1ncc(-c2cncs2)c(N[C@@H](C)c2cc3cccc(-c4ccc(=O)n(C)c4)c3c(=O)n2-c2ccccc2)n1.[C-]#[N+]c1c(C)nc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1c(N)ccnc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1C(C)C.[C-]#[N+]c1cnc(C)nc1N[C@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H26N6O2S.C30H26N6O.C29H24N6O2.C26H26N6O2/c1-19(34-30-25(15-33-20(2)35-30)27-16-32-18-40-27)26-14-21-8-7-11-24(22-12-13-28(38)36(3)17-22)29(21)31(39)37(26)23-9-5-4-6-10-23;1-18-16-22(14-15-32-18)25-13-9-10-23-17-26(36(30(37)27(23)25)24-11-7-6-8-12-24)19(2)34-29-28(31-5)20(3)33-21(4)35-29;1-18(33-28-24(30-3)17-32-19(2)34-28)25-15-21-9-8-12-23(20-13-14-31-26(16-20)37-4)27(21)29(36)35(25)22-10-6-5-7-11-22;1-15(2)32-21(16(3)30-25-24(28-4)20(27)11-12-29-25)13-17-7-6-8-19(23(17)26(32)34)18-9-10-22(33)31(5)14-18/h4-19H,1-3H3,(H,33,34,35);6-17,19H,1-4H3,(H,33,34,35);5-18H,1-2,4H3,(H,32,33,34);6-16H,1-3,5H3,(H3,27,29,30)/t2*19-;18-;16-/m0010/s1
InChIKeyHSAWSUYFHWPRCP-KSCAZAODSA-N
MW1976.32 g/mol
LogP22.78
Rot. Bonds22

About 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 158570759) has the molecular formula C116H102N24O7S and a molecular weight of 1976.32 g/mol. Its IUPAC name is 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID158570759
Molecular FormulaC116H102N24O7S
Molecular Weight1976.32 g/mol
Exact Mass1974.81
IUPAC Name3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCc1ncc(-c2cncs2)c(N[C@@H](C)c2cc3cccc(-c4ccc(=O)n(C)c4)c3c(=O)n2-c2ccccc2)n1.[C-]#[N+]c1c(C)nc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1c(N)ccnc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1C(C)C.[C-]#[N+]c1cnc(C)nc1N[C@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H26N6O2S.C30H26N6O.C29H24N6O2.C26H26N6O2/c1-19(34-30-25(15-33-20(2)35-30)27-16-32-18-40-27)26-14-21-8-7-11-24(22-12-13-28(38)36(3)17-22)29(21)31(39)37(26)23-9-5-4-6-10-23;1-18-16-22(14-15-32-18)25-13-9-10-23-17-26(36(30(37)27(23)25)24-11-7-6-8-12-24)19(2)34-29-28(31-5)20(3)33-21(4)35-29;1-18(33-28-24(30-3)17-32-19(2)34-28)25-15-21-9-8-12-23(20-13-14-31-26(16-20)37-4)27(21)29(36)35(25)22-10-6-5-7-11-22;1-15(2)32-21(16(3)30-25-24(28-4)20(27)11-12-29-25)13-17-7-6-8-19(23(17)26(32)34)18-9-10-22(33)31(5)14-18/h4-19H,1-3H3,(H,33,34,35);6-17,19H,1-4H3,(H,33,34,35);5-18H,1-2,4H3,(H,32,33,34);6-16H,1-3,5H3,(H3,27,29,30)/t2*19-;18-;16-/m0010/s1
InChIKeyHSAWSUYFHWPRCP-KSCAZAODSA-N
XLogP22.78
TPSA357.35 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001976.32
LogP ≤ 522.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235925
8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241497
8-[6-Methoxy-5-(trifluoromethyl)pyridin-3-yl]-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044028
6-[2-(2-fluorophenoxy)ethynyl]-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[3-(2,2,2-trifluoroethyl)-4-pyridinyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-[2-(2-methylphenyl)ethynyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-pyridin-4-ylpyrido[2,3-d]pyrimidin-7-one;6-[2-(4-methylphenyl)ethynyl]-2-[4-[methyl(piperidin-3-yl)amino]anilino]-8-[[4-(1,3-thiazol-2-yl)pyrimidin-5-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[2-(4-methyl-3H-pyrrol-5-yl)ethynyl]-8-[(3-sulfanyl-4-pyridinyl)methyl]pyrido[2,3-d]pyrimidin-7-one
CID 157938460
2-cyclopropyl-8-(2-methoxypyrimidin-5-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-cyclopropyl-8-(2-methylpyrimidin-5-yl)-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 158057561
8-(6-methoxy-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrido[2,3-b]pyrazin-7-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 158961545
2-Ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 159169609
2-ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;4-isocyano-6-propan-2-ylpyrimidine;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-phenyl-5-propan-2-ylpyrazine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;4-propan-2-ylpyrimidine-2-carbonitrile;N-(2-propan-2-ylpyrimidin-5-yl)formamide;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-3-(trifluoromethyl)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 159419962
2-Ethyl-5-propan-2-ylpyrimidine-4-carbonitrile;2-(4-methylpiperazin-1-yl)-5-propan-2-ylpyrazine;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;methyl 2-propan-2-ylbenzoate;methyl 3-propan-2-ylbenzoate;4-methylsulfanyl-6-propan-2-ylpyrimidine;2-piperazin-1-yl-5-propan-2-ylpyrazine;2-piperidin-1-yl-5-propan-2-ylpyrazine;2-(5-propan-2-ylthiophen-2-yl)pyridine;1-propan-2-yl-3-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 159789568
8-(6-methoxy-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;8-(5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-8-pyrimidin-5-yl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one
CID 160516193
4-amino-2-[[(1S)-1-[8-(1-methyl-6-oxo-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]pyridine-3-carbonitrile;3-[(1S)-1-[[5-(3,3-difluoroazetidine-1-carbonyl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
CID 161476787
2-[3-[4-(pyridin-4-ylmethoxy)pyrido[3,4-d]pyrimidin-2-yl]phenyl]-1,3-oxazole;N-(pyridin-4-ylmethyl)-2-[8-(1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 67992269

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (CID 158570759) is 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is Cc1ncc(-c2cncs2)c(N[C@@H](C)c2cc3cccc(-c4ccc(=O)n(C)c4)c3c(=O)n2-c2ccccc2)n1.[C-]#[N+]c1c(C)nc(C)nc1N[C@@H](C)c1cc2cccc(-c3ccnc(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1c(N)ccnc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1C(C)C.[C-]#[N+]c1cnc(C)nc1N[C@H](C)c1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is HSAWSUYFHWPRCP-KSCAZAODSA-N. The full InChI is InChI=1S/C31H26N6O2S.C30H26N6O.C29H24N6O2.C26H26N6O2/c1-19(34-30-25(15-33-20(2)35-30)27-16-32-18-40-27)26-14-21-8-7-11-24(22-12-13-28(38)36(3)17-22)29(21)31(39)37(26)23-9-5-4-6-10-23;1-18-16-22(14-15-32-18)25-13-9-10-23-17-26(36(30(37)27(23)25)24-11-7-6-8-12-24)19(2)34-29-28(31-5)20(3)33-21(4)35-29;1-18(33-28-24(30-3)17-32-19(2)34-28)25-15-21-9-8-12-23(20-13-14-31-26(16-20)37-4)27(21)29(36)35(25)22-10-6-5-7-11-22;1-15(2)32-21(16(3)30-25-24(28-4)20(27)11-12-29-25)13-17-7-6-8-19(23(17)26(32)34)18-9-10-22(33)31(5)14-18/h4-19H,1-3H3,(H,33,34,35);6-17,19H,1-4H3,(H,33,34,35);5-18H,1-2,4H3,(H,32,33,34);6-16H,1-3,5H3,(H3,27,29,30)/t2*19-;18-;16-/m0010/s1.
What are the key properties of 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 1976.32 g/mol, XLogP of 22.78, 22 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(4-amino-3-isocyano-2-pyridinyl)amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylisoquinolin-1-one;3-[(1S)-1-[(5-isocyano-2,6-dimethylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one;3-[(1R)-1-[(5-isocyano-2-methylpyrimidin-4-yl)amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 158570759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).